N2O2 + butadiene TS first N-C bond formation, G = -415.702419 + Water solvent => -415.708789 DG = 11.49 kcal/mol
DOI: 10.14469/hpc/15527 Metadata
Created: 2025-08-26 08:45
Last modified: 2025-08-26 09:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-11-8-2-3.gjf | 999 | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-11-8-2-3.log | 284KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -415.708789 |
| inchi | InChI=1S/C4H6.N2O2/c1-3-4-2;3-1-2-4/h3-4H,1-2H2; |
| inchi | InChI=1S/C4H6.2NO/c1-3-4-2;2*1-2/h3-4H,1-2H2;; |
| inchi | InChI=1S/C4H6.N2O2/c1-3-4-2;3-1-2-4/h3-4H,1-2H2; |
| inchikey | VNZLFXWLKVCQPS-UHFFFAOYSA-N |
| inchikey | IDEQGJKRPUXKBP-UHFFFAOYSA-N |